Betulinic acid (472-15-1) MS
Product NameBetulinic acid
CAS472-15-1
Molecular FormulaC30H48O3
Molecular Weight456.71
InChIInChI=1/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/s3
InChIKey QGJZLNKBHJESQX-PBRZGMLFNA-N
SmilesC([C@]12CC[C@@H](C(=C)C)[C@]1([H])[C@@]1([H])CC[C@]3([H])[C@]4(CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC2)C)(=O)O |&1:1,4,8,10,14,16,19,24,28,30,r|
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MassMS-IW-3144 3beta-hydroxy-20(29)-lupen-28-oic acid C30H48O3 (Mass of molecular ion: 456)
Source Temperature: 170 °C Sample Temperature: 180 °C Direct, 75 eV
17.0 4.3 18.0 22.7 27.0 2.3 28.0 1.6 29.0 7.2 31.0 1.0 39.0 3.0 40.0 1.2 41.0 31.5 42.0 2.3 43.0 37.8 44.0 5.2 45.0 6.0 53.0 8.5 54.0 2.0 55.0 43.2 56.0 3.4 57.0 13.6 58.0 1.1 59.0 2.6 65.0 3.1 66.0 1.2 67.0 31.8 68.0 10.4 69.0 46.9 70.0 3.9 71.0 15.7 72.0 1.8 73.0 1.3 75.0 1.6 77.0 9.4 78.0 2.5 79.0 27.3 80.0 8.3 81.0 53.3 82.0 14.2 83.0 19.9 84.0 2.5 85.0 5.3 86.0 1.0 91.0 23.1 92.0 5.4 93.0 41.2 94.0 17.3 95.0 50.6 96.0 12.6 97.0 11.7 98.0 1.9 99.0 2.0 103.0 1.6 104.0 1.3 105.0 32.1 106.0 8.6 107.0 41.4 108.0 15.8 109.0 30.9 110.0 7.2 111.0 8.4 112.0 1.4 113.0 1.1 114.0 1.0 115.0 2.1 116.0 1.2 117.0 6.1 118.0 2.9 119.0 40.4 120.0 17.0 121.0 39.4 122.0 19.4 123.0 30.6 124.0 4.8 125.0 4.4 126.0 1.9 127.0 1.8 128.0 2.4 129.0 3.2 130.0 1.6 131.0 13.0 132.0 5.8 133.0 27.2 134.0 18.8 135.0 47.3 136.0 37.6 137.0 15.4 138.0 3.5 139.0 8.1 140.0 1.8 141.0 2.0 142.0 1.2 143.0 3.4 144.0 2.1 145.0 13.2 146.0 5.4 147.0 24.9 148.0 12.7 149.0 16.4 150.0 5.3 151.0 7.9 152.0 11.3 153.0 6.9 154.0 3.6 155.0 2.0 156.0 1.1 157.0 3.3 158.0 1.6 159.0 11.5 160.0 4.6 161.0 19.8 162.0 7.2 163.0 12.8 164.0 4.2 165.0 4.8 166.0 6.0 167.0 2.4 168.0 1.3 169.0 1.4 170.0 1.1 171.0 4.0 172.0 1.6 173.0 15.9 174.0 5.3 175.0 31.8 176.0 10.2 177.0 18.4 178.0 6.1 179.0 6.7 180.0 1.5 181.0 1.8 183.0 1.2 185.0 4.9 186.0 2.2 187.0 28.3 188.0 12.4 189.0 100.0 190.0 41.0 191.0 28.5 192.0 7.3 193.0 7.4 194.0 1.6 196.0 1.5 197.0 1.3 199.0 3.8 200.0 1.8 201.0 16.3 202.0 12.8 203.0 32.8 204.0 17.4 205.0 15.9 206.0 15.2 207.0 64.4 208.0 21.6 209.0 3.8 213.0 3.9 214.0 1.5 215.0 9.1 216.0 6.6 217.0 6.6 218.0 3.6 219.0 21.5 220.0 33.3 221.0 15.7 222.0 6.9 223.0 2.5 227.0 2.2 229.0 3.3 230.0 1.7 231.0 4.2 232.0 3.1 233.0 14.8 234.0 30.0 235.0 12.7 236.0 8.9 237.0 1.7 241.0 3.0 243.0 3.0 244.0 1.0 245.0 2.8 246.0 3.3 247.0 6.7 248.0 56.0 249.0 13.2 250.0 2.3 255.0 2.4 256.0 1.8 257.0 5.2 258.0 1.9 259.0 7.4 260.0 2.8 261.0 2.6 262.0 1.1 269.0 1.8 270.0 1.1 271.0 2.7 272.0 1.0 273.0 2.4 274.0 1.4 275.0 1.1 276.0 1.0 283.0 1.1 285.0 1.6 287.0 3.7 288.0 2.1 289.0 1.0 299.0 1.0 300.0 3.3 301.0 2.9 302.0 8.2 303.0 2.8 304.0 1.0 314.0 1.4 315.0 1.7 316.0 5.9 317.0 2.2 327.0 1.4 328.0 1.1 329.0 1.3 349.0 1.0 355.0 1.3 356.0 1.9 367.0 1.5 368.0 1.1 369.0 2.2 370.0 1.7 377.0 2.0 382.0 1.3 393.0 1.8 394.0 1.1 395.0 7.6 396.0 2.3 397.0 1.0 410.0 7.3 411.0 6.1 412.0 3.7 413.0 1.8 423.0 9.1 424.0 3.3 438.0 17.9 439.0 5.7 440.0 1.5 441.0 5.5 442.0 2.1 456.0 53.4 457.0 18.2 458.0 3.0
KBr disc
